We present a machine-learning-based workflow to model an unbinned likelihood from its samples. A key advancement over existing approaches is the validation of the learned likelihood using rigorous statistical tests of the joint distribution, such as the Kolmogorov-Smirnov test of the joint distribution. Our method enables the reliable communication of experimental and phenomenological likelihoods for subsequent analyses. We demonstrate its effectiveness through three case studies in high-energy physics. To support broader adoption, we provide an open-source reference implementation, nabu.
Investigating the marginal causal effect of an intervention on an outcome from complex data remains challenging due to the inflexibility of employed models and the lack of complexity in causal benchmark datasets, which often fail to reproduce intricate real-world data patterns. In this paper we introduce Frugal Flows, a novel likelihood-based machine learning model that uses normalising flows to flexibly learn the data-generating process, while also directly inferring the marginal causal quantities from observational data. We propose that these models are exceptionally well suited for generating synthetic data to validate causal methods. They can create synthetic datasets that closely resemble the empirical dataset, while automatically and exactly satisfying a user-defined average treatment effect. To our knowledge, Frugal Flows are the first generative model to both learn flexible data representations and also exactly parameterise quantities such as the average treatment effect and the degree of unobserved confounding. We demonstrate the above with experiments on both simulated and real-world datasets.
Given the growth in the variety and precision of astronomical datasets of interest for cosmology, the best cosmological constraints are invariably obtained by combining data from different experiments. At the likelihood level, one complication in doing so is the need to marginalise over large-dimensional parameter models describing the data of each experiment. These include both the relatively small number of cosmological parameters of interest and a large number of "nuisance" parameters. Sampling over the joint parameter space for multiple experiments can thus become a very computationally expensive operation. This can be significantly simplified if one could sample directly from the marginal cosmological posterior distribution of preceding experiments, depending only on the common set of cosmological parameters. In this paper, we show that this can be achieved by emulating marginal posterior distributions via normalising flows. The resulting trained normalising flow models can be used to efficiently combine cosmological constraints from independent datasets without increasing the dimensionality of the parameter space under study. We show that the method is able to accurately describe the posterior distribution of real cosmological datasets, as well as the joint distribution of different datasets, even when significant tension exists between experiments. The resulting joint constraints can be obtained in a fraction of the time it would take to combine the same datasets at the level of their likelihoods. We construct normalising flow models for a set of public cosmological datasets of general interests and make them available, together with the software used to train them, and to exploit them in cosmological parameter inference.
Sampling from generative models has become a crucial tool for applications like data synthesis and augmentation. Diffusion, Flow Matching and Continuous Normalising Flows have shown effectiveness across various modalities, and rely on latent variables for generation. For experimental design or creative applications that require more control over the generation process, it has become common to manipulate the latent variable directly. However, existing approaches for performing such manipulations (e.g. interpolation or forming low-dimensional representations) only work well in special cases or are network or data-modality specific. We propose Latent Optimal Linear combinations (LOL) as a general-purpose method to form linear combinations of latent variables that adhere to the assumptions of the generative model. As LOL is easy to implement and naturally addresses the broader task of forming any linear combinations, e.g. the construction of subspaces of the latent space, LOL dramatically simplifies the creation of expressive low-dimensional representations of high-dimensional objects.
Recently, there has been a surge of interest in incorporating neural networks into particle filters, e.g. differentiable particle filters, to perform joint sequential state estimation and model learning for non-linear non-Gaussian state-space models in complex environments. Existing differentiable particle filters are mostly constructed with vanilla neural networks that do not allow density estimation. As a result, they are either restricted to a bootstrap particle filtering framework or employ predefined distribution families (e.g. Gaussian distributions), limiting their performance in more complex real-world scenarios. In this paper we present a differentiable particle filtering framework that uses (conditional) normalizing flows to build its dynamic model, proposal distribution, and measurement model. This not only enables valid probability densities but also allows the proposed method to adaptively learn these modules in a flexible way, without being restricted to predefined distribution families. We derive the theoretical properties of the proposed filters and evaluate the proposed normalizing flow-based differentiable particle filters' performance through a series of numerical experiments.
We propose a transformation capable of altering the tail properties of a distribution, motivated by extreme value theory, which can be used as a layer in a normalizing flow to approximate multivariate heavy tailed distributions. We apply this approach to model financial returns, capturing potentially extreme shocks that arise in such data. The trained models can be used directly to generate new synthetic sets of potentially extreme returns
Density estimation, which estimates the distribution of data, is an important category of probabilistic machine learning. A family of density estimators is mixture models, such as Gaussian Mixture Model (GMM) by expectation maximization. Another family of density estimators is the generative models which generate data from input latent variables. One of the generative models is the Masked Autoregressive Flow (MAF) which makes use of normalizing flows and autoregressive networks. In this paper, we use the density estimators for classification, although they are often used for estimating the distribution of data. We model the likelihood of classes of data by density estimation, specifically using GMM and MAF. The proposed classifiers outperform simpler classifiers such as linear discriminant analysis which model the likelihood using only a single Gaussian distribution. This work opens the research door for proposing other probabilistic classifiers based on joint density estimation.
Being able to decorrelate a feature space from protected attributes is an area of active research and study in ethics, fairness, and also natural sciences. We introduce a novel decorrelation method using Convex Neural Optimal Transport Solvers (Cnots) that is able to decorrelate a continuous feature space against protected attributes with optimal transport. We demonstrate how well it performs in the context of jet classification in high energy physics, where classifier scores are desired to be decorrelated from the mass of a jet. The decorrelation achieved in binary classification approaches the levels achieved by the state-of-the-art using conditional normalising flows. When moving to multiclass outputs the optimal transport approach performs significantly better than the state-of-the-art, suggesting substantial gains at decorrelating multidimensional feature spaces.
Monocular 3D human pose and shape estimation is an ill-posed problem since multiple 3D solutions can explain a 2D image of a subject. Recent approaches predict a probability distribution over plausible 3D pose and shape parameters conditioned on the image. We show that these approaches exhibit a trade-off between three key properties: (i) accuracy - the likelihood of the ground-truth 3D solution under the predicted distribution, (ii) sample-input consistency - the extent to which 3D samples from the predicted distribution match the visible 2D image evidence, and (iii) sample diversity - the range of plausible 3D solutions modelled by the predicted distribution. Our method, HuManiFlow, predicts simultaneously accurate, consistent and diverse distributions. We use the human kinematic tree to factorise full body pose into ancestor-conditioned per-body-part pose distributions in an autoregressive manner. Per-body-part distributions are implemented using normalising flows that respect the manifold structure of SO(3), the Lie group of per-body-part poses. We show that ill-posed, but ubiquitous, 3D point estimate losses reduce sample diversity, and employ only probabilistic training losses. Code is available at: https://github.com/akashsengupta1997/HuManiFlow.
Neural HMMs are a type of neural transducer recently proposed for sequence-to-sequence modelling in text-to-speech. They combine the best features of classic statistical speech synthesis and modern neural TTS, requiring less data and fewer training updates, and are less prone to gibberish output caused by neural attention failures. In this paper, we combine neural HMM TTS with normalising flows for describing the highly non-Gaussian distribution of speech acoustics. The result is a powerful, fully probabilistic model of durations and acoustics that can be trained using exact maximum likelihood. Experiments show that a system based on our proposal needs fewer updates than comparable methods to produce accurate pronunciations and a subjective speech quality close to natural speech. Please see https://shivammehta25.github.io/OverFlow/ for audio examples and code.
Statistical models are central to machine learning with broad applicability across a range of downstream tasks. The models are controlled by free parameters that are typically estimated from data by maximum-likelihood estimation or approximations thereof. However, when faced with real-world data sets many of the models run into a critical issue: they are formulated in terms of fully-observed data, whereas in practice the data sets are plagued with missing data. The theory of statistical model estimation from incomplete data is conceptually similar to the estimation of latent-variable models, where powerful tools such as variational inference (VI) exist. However, in contrast to standard latent-variable models, parameter estimation with incomplete data often requires estimating exponentially-many conditional distributions of the missing variables, hence making standard VI methods intractable. We address this gap by introducing variational Gibbs inference (VGI), a new general-purpose method to estimate the parameters of statistical models from incomplete data. We validate VGI on a set of synthetic and real-world estimation tasks, estimating important machine learning models such as variational autoencoders and normalising flows from incomplete data. The proposed method, whilst general-purpose, achieves competitive or better performance than existing model-specific estimation methods.
Normalizing flows are flexible, parameterized distributions that can be used to approximate expectations from intractable distributions via importance sampling. However, current flow-based approaches are limited on challenging targets where they either suffer from mode seeking behaviour or high variance in the training loss, or rely on samples from the target distribution, which may not be available. To address these challenges, we combine flows with annealed importance sampling (AIS), while using the $\alpha$-divergence as our objective, in a novel training procedure, FAB (Flow AIS Bootstrap). Thereby, the flow and AIS improve each other in a bootstrapping manner. We demonstrate that FAB can be used to produce accurate approximations to complex target distributions, including Boltzmann distributions, in problems where previous flow-based methods fail.
Normalising flows offer a flexible way of modelling continuous probability distributions. We consider expressiveness, fast inversion and exact Jacobian determinant as three desirable properties a normalising flow should possess. However, few flow models have been able to strike a good balance among all these properties. Realising that the integral of a convex sum of sinusoidal functions squared leads to a bijective residual transformation, we propose Sinusoidal Flow, a new type of normalising flows that inherits the expressive power and triangular Jacobian from fully autoregressive flows while guaranteed by Banach fixed-point theorem to remain fast invertible and thereby obviate the need for sequential inversion typically required in fully autoregressive flows. Experiments show that our Sinusoidal Flow is not only able to model complex distributions, but can also be reliably inverted to generate realistic-looking samples even with many layers of transformations stacked.
As data volumes continue to grow, the labelling process increasingly becomes a bottleneck, creating demand for methods that leverage information from unlabelled data. Impressive results have been achieved in semi-supervised learning (SSL) for image classification, nearing fully supervised performance, with only a fraction of the data labelled. In this work, we propose a probabilistically principled general approach to SSL that considers the distribution over label predictions, for labels of different complexity, from "one-hot" vectors to binary vectors and images. Our method regularises an underlying supervised model, using a normalising flow that learns the posterior distribution over predictions for labelled data, to serve as a prior over the predictions on unlabelled data. We demonstrate the general applicability of this approach on a range of computer vision tasks with varying output complexity: classification, attribute prediction and image-to-image translation.
Normalizing flows (NFs) have become a prominent method for deep generative models that allow for an analytic probability density estimation and efficient synthesis. However, a flow-based network is considered to be inefficient in parameter complexity because of reduced expressiveness of bijective mapping, which renders the models unfeasibly expensive in terms of parameters. We present an alternative parameterization scheme called NanoFlow, which uses a single neural density estimator to model multiple transformation stages. Hence, we propose an efficient parameter decomposition method and the concept of flow indication embedding, which are key missing components that enable density estimation from a single neural network. Experiments performed on audio and image models confirm that our method provides a new parameter-efficient solution for scalable NFs with significant sublinear parameter complexity.
We formulate a general framework for building structural causal models (SCMs) with deep learning components. The proposed approach employs normalising flows and variational inference to enable tractable inference of exogenous noise variables - a crucial step for counterfactual inference that is missing from existing deep causal learning methods. Our framework is validated on a synthetic dataset built on MNIST as well as on a real-world medical dataset of brain MRI scans. Our experimental results indicate that we can successfully train deep SCMs that are capable of all three levels of Pearl's ladder of causation: association, intervention, and counterfactuals, giving rise to a powerful new approach for answering causal questions in imaging applications and beyond. The code for all our experiments is available at https://github.com/biomedia-mira/deepscm.
Normalizing flows are deep generative models that allow efficient likelihood calculation and sampling. The core requirement for this advantage is that they are constructed using functions that can be efficiently inverted and for which the determinant of the function's Jacobian can be efficiently computed. Researchers have introduced various such flow operations, but few of these allow rich interactions among variables without incurring significant computational costs. In this paper, we introduce Woodbury transformations, which achieve efficient invertibility via the Woodbury matrix identity and efficient determinant calculation via Sylvester's determinant identity. In contrast with other operations used in state-of-the-art normalizing flows, Woodbury transformations enable (1) high-dimensional interactions, (2) efficient sampling, and (3) efficient likelihood evaluation. Other similar operations, such as 1x1 convolutions, emerging convolutions, or periodic convolutions allow at most two of these three advantages. In our experiments on multiple image datasets, we find that Woodbury transformations allow learning of higher-likelihood models than other flow architectures while still enjoying their efficiency advantages.
Generative flows are promising tractable models for density modeling that define probabilistic distributions with invertible transformations. However, tractability imposes architectural constraints on generative flows, making them less expressive than other types of generative models. In this work, we study a previously overlooked constraint that all the intermediate representations must have the same dimensionality with the original data due to invertibility, limiting the width of the network. We tackle this constraint by augmenting the data with some extra dimensions and jointly learning a generative flow for augmented data as well as the distribution of augmented dimensions under a variational inference framework. Our approach, VFlow, is a generalization of generative flows and therefore always performs better. Combining with existing generative flows, VFlow achieves a new state-of-the-art 2.98 bits per dimension on the CIFAR-10 dataset and is more compact than previous models to reach similar modeling quality.
Variational inference has had great success in scaling approximate Bayesian inference to big data by exploiting mini-batch training. To date, however, this strategy has been most applicable to models of independent data. We propose an extension to state space models of time series data based on a novel generative model for latent temporal states: the neural moving average model. This permits a subsequence to be sampled without drawing from the entire distribution, enabling training iterations to use mini-batches of the time series at low computational cost. We illustrate our method on autoregressive, Lotka-Volterra, FitzHugh-Nagumo and stochastic volatility models, achieving accurate parameter estimation in a short time.
We show that normalising flows become pathological when used to model targets whose supports have complicated topologies. In this scenario, we prove that a flow must become arbitrarily numerically noninvertible in order to approximate the target closely. This result has implications for all flow-based models, and especially Residual Flows (ResFlows), which explicitly control the Lipschitz constant of the bijection used. To address this, we propose Continuously Indexed Flows (CIFs), which replace the single bijection used by normalising flows with a continuously indexed family of bijections, and which can intuitively "clean up" mass that would otherwise be misplaced by a single bijection. We show theoretically that CIFs are not subject to the same topological limitations as normalising flows, and obtain better empirical performance on a variety of models and benchmarks.